4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one

C27H42N4O5 — CID 143089459

IUPAC4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one
SMILESCNC1CCCC2COCC(C(=O)CC3CC4CCC(NC)C(=O)N5C(C(C)=O)CC(C3)C45)N2C1=O
InChIInChI=1S/C27H42N4O5/c1-15(32)22-12-18-10-16(9-17-7-8-21(29-3)27(35)31(22)25(17)18)11-24(33)23-14-36-13-19-5-4-6-20(28-2)26(34)30(19)23/h16-23,25,28-29H,4-14H2,1-3H3
InChIKeyBXAYAGLYFRWHKN-UHFFFAOYSA-N
MW502.66 g/mol
LogP0.90
Rot. Bonds6

About 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one

4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one (PubChem CID 143089459) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one.

Molecular Properties

Compound Name4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one
PubChem CID143089459
Molecular FormulaC27H42N4O5
Molecular Weight502.66 g/mol
Exact Mass502.32
IUPAC Name4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one
SMILESCNC1CCCC2COCC(C(=O)CC3CC4CCC(NC)C(=O)N5C(C(C)=O)CC(C3)C45)N2C1=O
InChIInChI=1S/C27H42N4O5/c1-15(32)22-12-18-10-16(9-17-7-8-21(29-3)27(35)31(22)25(17)18)11-24(33)23-14-36-13-19-5-4-6-20(28-2)26(34)30(19)23/h16-23,25,28-29H,4-14H2,1-3H3
InChIKeyBXAYAGLYFRWHKN-UHFFFAOYSA-N
XLogP0.90
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one with MolForge

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Related Compounds

2-acetyl-11-(methylamino)-1-azatricyclo[6.4.1.04,13]tridecan-12-one
CID 58850001
6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 58849777
(4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 59902604
4-acetyl-7-(methylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]thiazin-6-one
CID 58849882
7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 22954592
(7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 59960935
4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 23519419
(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
CID 59961015
(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one
CID 163449564
1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554946
3-(methylamino)-1-(oxolan-3-yl)piperidin-2-one
CID 80715370
7-methyl-3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one
CID 22985305

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one?
The IUPAC name of 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one (CID 143089459) is 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one.
What is the SMILES notation for 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one?
The canonical SMILES for 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one is CNC1CCCC2COCC(C(=O)CC3CC4CCC(NC)C(=O)N5C(C(C)=O)CC(C3)C45)N2C1=O.
What is the InChIKey of 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one?
The InChIKey is BXAYAGLYFRWHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-15(32)22-12-18-10-16(9-17-7-8-21(29-3)27(35)31(22)25(17)18)11-24(33)23-14-36-13-19-5-4-6-20(28-2)26(34)30(19)23/h16-23,25,28-29H,4-14H2,1-3H3.
What are the key properties of 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one?
4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one has a molecular weight of 502.66 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one is sourced from PubChem (CID 143089459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).